Molecule

ID:13894

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₄O₄
Molecular Mass
172.09896
Exact Mass
172.02325463
Charge
0
InChI
InChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10)
InChIKey
JNJSKDYVVRMEPN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc(n1)[N+](=O)[O-]
Isomeric Smiles
n1(nc(nc1)[N+](=O)[O-])CC(=O)O
Calculated Properties
JChem
Acid pKa
2.3125448
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.0665307
LogD (pH = 7.4)
-3.6994703
Log P
-0.18866025
Molar Refractivity
46.4866
Polarizability
12.80163
Polar Surface Area
111.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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